methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C24H34N4O13 — CID 118344662

IUPACmethyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(OCCCCCN=[N+]=[N-])C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H34N4O13/c1-13(29)28-19-17(40-23(28)34)11-24(22(33)35-5,37-10-8-6-7-9-26-27-25)41-21(19)20(39-16(4)32)18(38-15(3)31)12-36-14(2)30/h17-21H,6-12H2,1-5H3/t17-,18-,19-,20-,21?,24-/m1/s1
InChIKeyDMBCELYCIWGKQE-WFQZDWOLSA-N
MW586.55 g/mol
LogP1.30
Rot. Bonds14

About methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 118344662) has the molecular formula C24H34N4O13 and a molecular weight of 586.55 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID118344662
Molecular FormulaC24H34N4O13
Molecular Weight586.55 g/mol
Exact Mass586.21
IUPAC Namemethyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(OCCCCCN=[N+]=[N-])C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H34N4O13/c1-13(29)28-19-17(40-23(28)34)11-24(22(33)35-5,37-10-8-6-7-9-26-27-25)41-21(19)20(39-16(4)32)18(38-15(3)31)12-36-14(2)30/h17-21H,6-12H2,1-5H3/t17-,18-,19-,20-,21?,24-/m1/s1
InChIKeyDMBCELYCIWGKQE-WFQZDWOLSA-N
XLogP1.30
TPSA219.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 118344662) is methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)[C@@]1(OCCCCCN=[N+]=[N-])C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is DMBCELYCIWGKQE-WFQZDWOLSA-N. The full InChI is InChI=1S/C24H34N4O13/c1-13(29)28-19-17(40-23(28)34)11-24(22(33)35-5,37-10-8-6-7-9-26-27-25)41-21(19)20(39-16(4)32)18(38-15(3)31)12-36-14(2)30/h17-21H,6-12H2,1-5H3/t17-,18-,19-,20-,21?,24-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 586.55 g/mol, XLogP of 1.30, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 118344662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).